2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide

C9H9ClN4 — CID 87499490

IUPAC2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide
SMILES[H]/N=C(/Cc1ccc(Cl)nc1)N(C)C#N
InChIInChI=1S/C9H9ClN4/c1-14(6-11)9(12)4-7-2-3-8(10)13-5-7/h2-3,5,12H,4H2,1H3/b12-9-
InChIKeyOTRMFVZZXPBQDR-XFXZXTDPSA-N
MW208.65 g/mol
LogP1.67
Rot. Bonds2

About 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide

2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide (PubChem CID 87499490) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide
PubChem CID87499490
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide
SMILES[H]/N=C(/Cc1ccc(Cl)nc1)N(C)C#N
InChIInChI=1S/C9H9ClN4/c1-14(6-11)9(12)4-7-2-3-8(10)13-5-7/h2-3,5,12H,4H2,1H3/b12-9-
InChIKeyOTRMFVZZXPBQDR-XFXZXTDPSA-N
XLogP1.67
TPSA63.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide (CID 87499490) is 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide is [H]/N=C(/Cc1ccc(Cl)nc1)N(C)C#N.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide?
The InChIKey is OTRMFVZZXPBQDR-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-14(6-11)9(12)4-7-2-3-8(10)13-5-7/h2-3,5,12H,4H2,1H3/b12-9-.
What are the key properties of 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide?
2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide has a molecular weight of 208.65 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-N-cyano-N-methylethanimidamide is sourced from PubChem (CID 87499490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).